6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide

C22H17N5O5 — CID 118900386

IUPAC6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(CNC(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N5O5/c28-20(24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16)13-23-22(29)21-25-18-11-8-15(27(30)31)12-19(18)26-21/h1-12H,13H2,(H,23,29)(H,24,28)(H,25,26)
InChIKeyGWHCQSZNPUKKLK-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.63
Rot. Bonds7

About 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide

6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide (PubChem CID 118900386) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide
PubChem CID118900386
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(CNC(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N5O5/c28-20(24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16)13-23-22(29)21-25-18-11-8-15(27(30)31)12-19(18)26-21/h1-12H,13H2,(H,23,29)(H,24,28)(H,25,26)
InChIKeyGWHCQSZNPUKKLK-UHFFFAOYSA-N
XLogP3.63
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide
CID 144739652
2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
CID 54581485
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
6-chloro-N-(4-pyridin-3-yloxyphenyl)-1H-benzimidazole-2-carboxamide
CID 68706033
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-fluoro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]benzamide
CID 9413646
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]acetamide
CID 101025595

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide (CID 118900386) is 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide is O=C(CNC(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is GWHCQSZNPUKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c28-20(24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16)13-23-22(29)21-25-18-11-8-15(27(30)31)12-19(18)26-21/h1-12H,13H2,(H,23,29)(H,24,28)(H,25,26).
What are the key properties of 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide?
6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 118900386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).